methyl 2-(pyren-1-ylmethyl)prop-2-enoate

C21H16O2 — CID 87326387

IUPACmethyl 2-(pyren-1-ylmethyl)prop-2-enoate
SMILESC=C(Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)OC
InChIInChI=1S/C21H16O2/c1-13(21(22)23-2)12-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)20(16)19(14)15/h3-11H,1,12H2,2H3
InChIKeyOFZFMCYANZSIPP-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.86
Rot. Bonds3

About methyl 2-(pyren-1-ylmethyl)prop-2-enoate

methyl 2-(pyren-1-ylmethyl)prop-2-enoate (PubChem CID 87326387) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 2-(pyren-1-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(pyren-1-ylmethyl)prop-2-enoate
PubChem CID87326387
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Namemethyl 2-(pyren-1-ylmethyl)prop-2-enoate
SMILESC=C(Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)OC
InChIInChI=1S/C21H16O2/c1-13(21(22)23-2)12-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)20(16)19(14)15/h3-11H,1,12H2,2H3
InChIKeyOFZFMCYANZSIPP-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-pyren-1-ylethanimidate
CID 153490960
methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate
CID 87618745
N-propan-2-yl-2-pyren-1-ylacetamide
CID 59310583
N-propyl-2-pyren-1-ylacetamide
CID 139212800
1-ethylpyrene;methane
CID 142201759
1-ethylpyrene;propane
CID 144711239
ethane;1-(methoxymethyl)pyrene
CID 160555515
pyren-1-ylmethyl propanoate
CID 101198857
methyl 2-benzylprop-2-enoate
CID 575761
methyl 4-nitro-5-pyren-1-ylpentanoate
CID 10546516
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
4-pyren-1-ylbutanoic acid
CID 158173508

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pyren-1-ylmethyl)prop-2-enoate?
The IUPAC name of methyl 2-(pyren-1-ylmethyl)prop-2-enoate (CID 87326387) is methyl 2-(pyren-1-ylmethyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(pyren-1-ylmethyl)prop-2-enoate?
The canonical SMILES for methyl 2-(pyren-1-ylmethyl)prop-2-enoate is C=C(Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)OC.
What is the InChIKey of methyl 2-(pyren-1-ylmethyl)prop-2-enoate?
The InChIKey is OFZFMCYANZSIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2/c1-13(21(22)23-2)12-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)20(16)19(14)15/h3-11H,1,12H2,2H3.
What are the key properties of methyl 2-(pyren-1-ylmethyl)prop-2-enoate?
methyl 2-(pyren-1-ylmethyl)prop-2-enoate has a molecular weight of 300.36 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pyren-1-ylmethyl)prop-2-enoate is sourced from PubChem (CID 87326387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).